4-[3-(2,2,2-trifluoroethoxy)propylamino]cyclohexane-1-carboxylic acid

C12H20F3NO3 — CID 61491065

IUPAC4-[3-(2,2,2-trifluoroethoxy)propylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NCCCOCC(F)(F)F)CC1
InChIInChI=1S/C12H20F3NO3/c13-12(14,15)8-19-7-1-6-16-10-4-2-9(3-5-10)11(17)18/h9-10,16H,1-8H2,(H,17,18)
InChIKeyPNIOPFXZFACUFU-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.19
Rot. Bonds7

About 4-[3-(2,2,2-trifluoroethoxy)propylamino]cyclohexane-1-carboxylic acid

4-[3-(2,2,2-trifluoroethoxy)propylamino]cyclohexane-1-carboxylic acid (PubChem CID 61491065) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 4-[3-(2,2,2-trifluoroethoxy)propylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(2,2,2-trifluoroethoxy)propylamino]cyclohexane-1-carboxylic acid
PubChem CID61491065
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Name4-[3-(2,2,2-trifluoroethoxy)propylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NCCCOCC(F)(F)F)CC1
InChIInChI=1S/C12H20F3NO3/c13-12(14,15)8-19-7-1-6-16-10-4-2-9(3-5-10)11(17)18/h9-10,16H,1-8H2,(H,17,18)
InChIKeyPNIOPFXZFACUFU-UHFFFAOYSA-N
XLogP2.19
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,2,2-trifluoroethoxy)propylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[3-(2,2,2-trifluoroethoxy)propylamino]cyclohexane-1-carboxylic acid (CID 61491065) is 4-[3-(2,2,2-trifluoroethoxy)propylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[3-(2,2,2-trifluoroethoxy)propylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[3-(2,2,2-trifluoroethoxy)propylamino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(NCCCOCC(F)(F)F)CC1.
What is the InChIKey of 4-[3-(2,2,2-trifluoroethoxy)propylamino]cyclohexane-1-carboxylic acid?
The InChIKey is PNIOPFXZFACUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO3/c13-12(14,15)8-19-7-1-6-16-10-4-2-9(3-5-10)11(17)18/h9-10,16H,1-8H2,(H,17,18).
What are the key properties of 4-[3-(2,2,2-trifluoroethoxy)propylamino]cyclohexane-1-carboxylic acid?
4-[3-(2,2,2-trifluoroethoxy)propylamino]cyclohexane-1-carboxylic acid has a molecular weight of 283.29 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,2,2-trifluoroethoxy)propylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 61491065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).